[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene

C17H18S2 — CID 11808288

IUPAC[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
SMILESCC(C)(/C=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18S2/c1-17(2,19-16-11-7-4-8-12-16)13-14-18-15-9-5-3-6-10-15/h3-14H,1-2H3/b14-13+
InChIKeyJZTSCGSYHZFCRK-BUHFOSPRSA-N
MW286.47 g/mol
LogP5.86
Rot. Bonds5

About [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene

[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene (PubChem CID 11808288) has the molecular formula C17H18S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
PubChem CID11808288
Molecular FormulaC17H18S2
Molecular Weight286.47 g/mol
Exact Mass286.08
IUPAC Name[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
SMILESCC(C)(/C=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18S2/c1-17(2,19-16-11-7-4-8-12-16)13-14-18-15-9-5-3-6-10-15/h3-14H,1-2H3/b14-13+
InChIKeyJZTSCGSYHZFCRK-BUHFOSPRSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoroprop-1-enylsulfanylbenzene
CID 73014289
[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
CID 10753205
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
phenyl N-methylmethanimidothioate
CID 143977879
[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
CID 163422709
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
2-phenyl-2-phenylsulfanylpropanal
CID 11042917
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
CID 11791331

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene?
The IUPAC name of [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene (CID 11808288) is [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene?
The canonical SMILES for [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene is CC(C)(/C=C/Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene?
The InChIKey is JZTSCGSYHZFCRK-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H18S2/c1-17(2,19-16-11-7-4-8-12-16)13-14-18-15-9-5-3-6-10-15/h3-14H,1-2H3/b14-13+.
What are the key properties of [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene?
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene has a molecular weight of 286.47 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 11808288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).